Information card for entry 4080906

Structure parameters

• Formula: C85 H70 Au3 Cl Cu O4 P3
• Calculated formula: C85 H70 Au3 Cl Cu O4 P3
• SMILES: C1([P](c2ccccc2)(c2ccccc2)[Au][C]2#[C](C(c3ccccc3)(c3ccccc3)O)[Cu]32(Cl)[C](#[C]3C(c2ccccc2)(c2ccccc2)O)[Au][P]1(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)[Au]C#CC(c1ccccc1)(c1ccccc1)O.CC(=O)C
• Title of publication: Toward Luminescence Vapochromism of Tetranuclear AuI‒CuIClusters
• Authors of publication: Shakirova, Julia R.; Grachova, Elena V.; Melnikov, Alexei S.; Gurzhiy, Vladislav V.; Tunik, Sergey P.; Haukka, Matti; Pakkanen, Tapani A.; Koshevoy, Igor O.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4061
• a: 21.3278 ± 0.0005 Å
• b: 14.3896 ± 0.0004 Å
• c: 25.1547 ± 0.0007 Å
• α: 90°
• β: 112.14 ± 0.001°
• γ: 90°
• Cell volume: 7150.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No